2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol

C28H33N7O — CID 155564128

IUPAC2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H33N7O/c29-19-11-15-21(16-12-19)32-28-33-26(25-27(34-28)35(17-30-25)22-5-1-2-6-22)31-20-13-9-18(10-14-20)23-7-3-4-8-24(23)36/h3-4,7-10,13-14,17,19,21-22,36H,1-2,5-6,11-12,15-16,29H2,(H2,31,32,33,34)
InChIKeyUZGCZNNDSWMUKZ-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.74
Rot. Bonds6

About 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol

2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol (PubChem CID 155564128) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol.

Molecular Properties

Compound Name2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol
PubChem CID155564128
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol
SMILESNC1CCC(Nc2nc(Nc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H33N7O/c29-19-11-15-21(16-12-19)32-28-33-26(25-27(34-28)35(17-30-25)22-5-1-2-6-22)31-20-13-9-18(10-14-20)23-7-3-4-8-24(23)36/h3-4,7-10,13-14,17,19,21-22,36H,1-2,5-6,11-12,15-16,29H2,(H2,31,32,33,34)
InChIKeyUZGCZNNDSWMUKZ-UHFFFAOYSA-N
XLogP5.74
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol?
The IUPAC name of 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol (CID 155564128) is 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol.
What is the SMILES notation for 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol?
The canonical SMILES for 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol is NC1CCC(Nc2nc(Nc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol?
The InChIKey is UZGCZNNDSWMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c29-19-11-15-21(16-12-19)32-28-33-26(25-27(34-28)35(17-30-25)22-5-1-2-6-22)31-20-13-9-18(10-14-20)23-7-3-4-8-24(23)36/h3-4,7-10,13-14,17,19,21-22,36H,1-2,5-6,11-12,15-16,29H2,(H2,31,32,33,34).
What are the key properties of 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol?
2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol has a molecular weight of 483.62 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol is sourced from PubChem (CID 155564128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).